ChemSpider 2D Image | N-(4-Chlorobenzyl)-2-(1H-imidazol-1-ylmethyl)aniline | C17H16ClN3

N-(4-Chlorobenzyl)-2-(1H-imidazol-1-ylmethyl)aniline

  • Molecular FormulaC17H16ClN3
  • Average mass297.782 Da
  • Monoisotopic mass297.103271 Da
  • ChemSpider ID110956

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenemethanamine, 4-chloro-N-(2-(1H-imidazol-1-ylmethyl)phenyl)-
Benzenemethanamine, 4-chloro-N-[2-(1H-imidazol-1-ylmethyl)phenyl]- [ACD/Index Name]
N-(4-Chlorbenzyl)-2-(1H-imidazol-1-ylmethyl)anilin [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-(1H-imidazol-1-ylmethyl)aniline [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-2-(1H-imidazol-1-ylméthyl)aniline [French] [ACD/IUPAC Name]
102432-74-6 [RN]
2-((1H-Imidazol-1-yl)methyl)-N-(4-chlorobenzyl)aniline
4-Cimba
N-(4-chlorobenzyl)-2-(1H-imidazol-1-ylmethyl)benzenamine
N-[(4-CHLOROPHENYL)METHYL]-2-(IMIDAZOL-1-YLMETHYL)ANILINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS057154 [DBID]
AIDS-057154 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 496.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.9±25.9 °C
Index of Refraction: 1.620
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 37.79
ACD/KOC (pH 5.5): 209.28
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 531.77
ACD/KOC (pH 7.4): 2944.91
Polar Surface Area: 30 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 250.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-009  (Modified Grain method)
    Subcooled liquid VP: 3.64E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.888
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3137 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -7.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1896
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1995  (months      )
   Biowin4 (Primary Survey Model) :   3.1444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3463
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9084
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2622 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.734E+004
      Log Koc:  4.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.377 (BCF = 238.3)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.368E+006  hours   (1.403E+005 days)
    Half-Life from Model Lake : 3.674E+007  hours   (1.531E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00516         2.59         1000       
   Water     8.85            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.65            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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